CID 3008582

2-[2-nitro-1-(3-thienyl)ethyl]sulfanylethanamine

Structural Information

Molecular Formula
C8H12N2O2S2
SMILES
C1=CSC=C1C(C[N+](=O)[O-])SCCN
InChI
InChI=1S/C8H12N2O2S2/c9-2-4-14-8(5-10(11)12)7-1-3-13-6-7/h1,3,6,8H,2,4-5,9H2
InChIKey
OOCUGNSLNYRMDX-UHFFFAOYSA-N
Compound name
2-(2-nitro-1-thiophen-3-ylethyl)sulfanylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.03403 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.04131 147.5
[M+Na]+ 255.02325 152.6
[M-H]- 231.02675 149.9
[M+NH4]+ 250.06785 165.8
[M+K]+ 270.99719 144.7
[M+H-H2O]+ 215.03129 145.3
[M+HCOO]- 277.03223 161.9
[M+CH3COO]- 291.04788 183.2
[M+Na-2H]- 253.00870 148.3
[M]+ 232.03348 146.0
[M]- 232.03458 146.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.